| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5272393
Max Phase: Preclinical
Molecular Formula: C24H28F3N3O
Molecular Weight: 431.50
Associated Items:
Representations
Canonical SMILES: Cc1cc(NC(=O)CN2CCC3(CCCN3Cc3ccc(F)c(F)c3)CC2)ccc1F
Standard InChI: InChI=1S/C24H28F3N3O/c1-17-13-19(4-6-20(17)25)28-23(31)16-29-11-8-24(9-12-29)7-2-10-30(24)15-18-3-5-21(26)22(27)14-18/h3-6,13-14H,2,7-12,15-16H2,1H3,(H,28,31)
Standard InChI Key: OKCKZEYMCOPOOH-UHFFFAOYSA-N
Associated Targets(Human)
Sigma opioid receptor 6358 Activities
Dopamine D4 receptor 7907 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 431.50 | Molecular Weight (Monoisotopic): 431.2184 | AlogP: 4.48 | #Rotatable Bonds: 5 |
| Polar Surface Area: 35.58 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.74 | CX Basic pKa: 8.55 | CX LogP: 4.12 | CX LogD: 2.94 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.76 | Np Likeness Score: -1.81 |
References
| 1. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR.. (2022) From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators., 244 [PMID:36283180] [10.1016/j.ejmech.2022.114840] |
Source
Source(1):